2-{[1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 749458
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-2-6-17-22-23-18(26-17)19(25)24-10-5-7-13(12-24)11-16-20-14-8-3-4-9-15(14)21-16/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,20,21)
• InChIKey: LWAUBUKWFQSAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-({1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperidin-3-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6088579
• LogD (pH = 7.4): 1.8399389
• Log P: 1.8439724
• Molar Refractivity: 98.6467 cm^3
• Polarizability: 37.961735 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.52
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5